ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate

C24H28N2O5S — CID 24978865

IUPACethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C24H28N2O5S/c1-2-31-24(28)21-10-6-13-25(16-21)23(27)19-9-5-11-22(15-19)32(29,30)26-14-12-18-7-3-4-8-20(18)17-26/h3-5,7-9,11,15,21H,2,6,10,12-14,16-17H2,1H3
InChIKeyYNQJTQPPUFQSEE-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.85
Rot. Bonds5

About ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate

ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate (PubChem CID 24978865) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate
PubChem CID24978865
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C24H28N2O5S/c1-2-31-24(28)21-10-6-13-25(16-21)23(27)19-9-5-11-22(15-19)32(29,30)26-14-12-18-7-3-4-8-20(18)17-26/h3-5,7-9,11,15,21H,2,6,10,12-14,16-17H2,1H3
InChIKeyYNQJTQPPUFQSEE-UHFFFAOYSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate (CID 24978865) is ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1.
What is the InChIKey of ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is YNQJTQPPUFQSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-2-31-24(28)21-10-6-13-25(16-21)23(27)19-9-5-11-22(15-19)32(29,30)26-14-12-18-7-3-4-8-20(18)17-26/h3-5,7-9,11,15,21H,2,6,10,12-14,16-17H2,1H3.
What are the key properties of ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 24978865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).